3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol

C12H16Cl2O3 — CID 66037663

IUPAC3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCOC(OC)C(C)(O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2O3/c1-12(15,11(16-2)17-3)7-8-6-9(13)4-5-10(8)14/h4-6,11,15H,7H2,1-3H3
InChIKeyNIKIVBBNLPROHU-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.91
Rot. Bonds5

About 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol

3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol (PubChem CID 66037663) has the molecular formula C12H16Cl2O3 and a molecular weight of 279.16 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol
PubChem CID66037663
Molecular FormulaC12H16Cl2O3
Molecular Weight279.16 g/mol
Exact Mass278.05
IUPAC Name3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCOC(OC)C(C)(O)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2O3/c1-12(15,11(16-2)17-3)7-8-6-9(13)4-5-10(8)14/h4-6,11,15H,7H2,1-3H3
InChIKeyNIKIVBBNLPROHU-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 106866435
3-(2,5-dichlorophenyl)-1,1-dimethoxypropan-2-one
CID 79492729
1-(2,5-dichlorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 65316898
2-(3-bromo-2,2-dimethylpropyl)-1,4-dichlorobenzene
CID 66048184
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylpentan-2-ol
CID 65146328
1-(2,5-dichlorophenyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724247
1-(2,5-dichlorophenyl)-2-(3,4-dimethylphenyl)propan-2-ol
CID 65316570
1-(2,5-dichlorophenyl)-2-(2,5-dimethylphenyl)propan-2-ol
CID 65316614
1-(2,5-dichlorophenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039856
1-(2,5-dichlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713299
2-[2-(bromomethyl)-2-methylbutyl]-1,4-dichlorobenzene
CID 66050273
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899867

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The IUPAC name of 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol (CID 66037663) is 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol is COC(OC)C(C)(O)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The InChIKey is NIKIVBBNLPROHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O3/c1-12(15,11(16-2)17-3)7-8-6-9(13)4-5-10(8)14/h4-6,11,15H,7H2,1-3H3.
What are the key properties of 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol has a molecular weight of 279.16 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol is sourced from PubChem (CID 66037663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).